6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C30H29ClFN5O5 — CID 163389362

About 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 163389362) has the molecular formula C30H29ClFN5O5 and a molecular weight of 594.04 g/mol. Its IUPAC name is 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
• PubChem CID: 163389362
• Molecular Formula: C30H29ClFN5O5
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.18
• IUPAC Name: 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
• SMILES: Cc1cc(N2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(CC(=O)O)c4n3)C(C)(C)C2)nc(C)c1C(=O)O
• InChI: InChI=1S/C30H29ClFN5O5/c1-16-11-24(33-17(2)26(16)29(41)42)35-9-10-37(30(3,4)15-35)28(40)23-8-6-19-20(18-5-7-21(31)22(32)12-18)13-36(14-25(38)39)27(19)34-23/h5-8,11-13H,9-10,14-15H2,1-4H3,(H,38,39)(H,41,42)
• InChIKey: JQFKIXBLWGIXHN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 163389362) is 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cc(N2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(CC(=O)O)c4n3)C(C)(C)C2)nc(C)c1C(=O)O.

What is the InChIKey of 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

The InChIKey is JQFKIXBLWGIXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O5/c1-16-11-24(33-17(2)26(16)29(41)42)35-9-10-37(30(3,4)15-35)28(40)23-8-6-19-20(18-5-7-21(31)22(32)12-18)13-36(14-25(38)39)27(19)34-23/h5-8,11-13H,9-10,14-15H2,1-4H3,(H,38,39)(H,41,42).

What are the key properties of 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 594.04 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 163389362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).